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PUBCHEM-ZINC02737632

 MMsINC code: MMs02913819
Type: Neutral
Formula: C12H10ClN3O
SMILES:   Clc1ncccc1C(=O)Nc1ncccc1C
InChI:   InChI=1/C12H10ClN3O/c1-8-4-2-7-15-11(8)16-12(17)9-5-3-6-14-10(9)13/h2-7H,1H3,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=64.0548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.685 g/mol  logS: -2.35587  SlogP: 2.69072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00572602  Sterimol/B1: 2.07591  Sterimol/B2: 2.1034  Sterimol/B3: 2.51218
  Sterimol/B4: 7.43519  Sterimol/L: 14.0796 
 
 Surface and Volume Properties
  Accessible surface: 444.21  Positive charged surface: 254.451  Negative charged surface: 189.759  Volume: 223.375
  Hydrophobic surface: 381.606  Hydrophilic surface: 62.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.